methyl (2S)-2-{[(1H-indol-4-yl)carbamoyl]formamido}-3-methylbutanoate

• ChemBase ID: 223865
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: C(=O)(N[C@H](C(=O)OC)C(C)C)C(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)C(=O)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C16H19N3O4/c1-9(2)13(16(22)23-3)19-15(21)14(20)18-12-6-4-5-11-10(12)7-8-17-11/h4-9,13,17H,1-3H3,(H,18,20)(H,19,21)/t13-/m0/s1
• InChIKey: RGUMTCJYJLJSRD-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(1H-indol-4-yl)carbamoyl]formamido}-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-{[(1H-indol-4-yl)carbamoyl]formamido}-3-methylbutanoate

Database IDs

• PubChem SID: 164279775
• PubChem CID: 49652551

CALCULATED PROPERTIES

• Acid pKa: 10.7381
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7661803
• LogD (pH = 7.4): 1.7659947
• Log P: 1.7661825
• Molar Refractivity: 84.8645 cm^3
• Polarizability: 33.442787 Å^3
• Polar Surface Area: 100.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds